ChemSpider 2D Image | N-(2-Furylmethyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]acetamide | C23H30N2O4

N-(2-Furylmethyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]acetamide

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID5437326

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(1H)-Isoquinolineacetamide, N-(2-furanylmethyl)octahydro-4a-hydroxy-1-(2-methoxyphenyl)-, (1R,4aS,8aS)- [ACD/Index Name]
N-(2-Furylmethyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isochinolinyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-méthoxyphényl)octahydro-2(1H)-isoquinoléinyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)octahydro-2(1H)-isoquinolinyl]acetamide [ACD/IUPAC Name]
2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
956811-37-3 [RN]
AC1OETKK
MCULE-8351446991
MolPort-002-520-700
STOCK1N-43737

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 608.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 322.1±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 110.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 61.29
    ACD/KOC (pH 5.5): 615.54
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.98
    ACD/KOC (pH 7.4): 793.23
    Polar Surface Area: 75 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 332.9±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-014  (Modified Grain method)
    Subcooled liquid VP: 3.46E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.959
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1856.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.898E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5107
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3393
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.61E-010 Pa (3.46E-012 mm Hg)
  Log Koa (Koawin est  ): 18.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+003 
       Octanol/air (Koa) model:  1.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.3264 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.916 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.492E+004
      Log Koc:  4.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.551 (BCF = 35.6)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+014  hours   (1.008E+013 days)
    Half-Life from Model Lake :  2.64E+015  hours   (1.1E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.31e-006       0.964        1000       
   Water     7.41            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.171           3.89e+004    0          
     Persistence Time: 6.24e+003 hr

    Click to predict properties on the Chemicalize site


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